[Pw_forum] Reply: about total charge and negative charge density

Ming Wang ml_wangus at yahoo.com
Tue Jan 11 08:40:20 CET 2005


Hi,
   The starting charge is calculated from free atomic
wave function, so it is about 133. You may check the
total charge during SCF calculation, it may be 135.

ming


		
__________________________________ 
Do you Yahoo!? 
Yahoo! Mail - 250MB free storage. Do more. Manage less. 
http://info.mail.yahoo.com/mail_250



More information about the Pw_forum mailing list